USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0273 K(o=-0.027,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.529) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot 63:sc= 0.0102 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 180:sc= 0 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 102 23Y OF4 : rot -29:sc= 0.412 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 25.372 21.477 8.078 1.00 0.00 N ATOM 2 CA ASP A 1 25.714 22.477 7.034 1.00 0.00 C ATOM 3 C ASP A 1 26.489 21.803 5.862 1.00 0.00 C ATOM 4 O ASP A 1 27.509 21.145 6.091 1.00 0.00 O ATOM 5 CB ASP A 1 26.528 23.623 7.674 1.00 0.00 C ATOM 6 CG ASP A 1 25.699 24.490 8.609 1.00 0.00 C ATOM 7 OD1 ASP A 1 24.913 25.319 8.112 1.00 0.00 O ATOM 8 OD2 ASP A 1 25.777 24.276 9.835 1.00 0.00 O ATOM 0 H1 ASP A 1 24.856 21.944 8.851 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.775 20.733 7.664 1.00 0.00 H new ATOM 0 H3 ASP A 1 26.245 21.053 8.452 1.00 0.00 H new ATOM 0 HA ASP A 1 24.800 22.896 6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 1 27.367 23.201 8.227 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.948 24.247 6.885 1.00 0.00 H new ATOM 15 N ALA A 2 25.993 21.945 4.620 1.00 0.00 N ATOM 16 CA ALA A 2 26.646 21.348 3.422 1.00 0.00 C ATOM 17 C ALA A 2 27.908 22.095 2.872 1.00 0.00 C ATOM 18 O ALA A 2 28.913 21.436 2.591 1.00 0.00 O ATOM 19 CB ALA A 2 25.542 21.175 2.362 1.00 0.00 C ATOM 0 H ALA A 2 25.142 22.467 4.411 1.00 0.00 H new ATOM 0 HA ALA A 2 27.082 20.393 3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.970 20.739 1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 2 24.765 20.517 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 2 25.109 22.147 2.125 1.00 0.00 H new ATOM 25 N GLU A 3 27.871 23.433 2.710 1.00 0.00 N ATOM 26 CA GLU A 3 29.052 24.229 2.268 1.00 0.00 C ATOM 27 C GLU A 3 30.019 24.586 3.445 1.00 0.00 C ATOM 28 O GLU A 3 29.614 24.889 4.573 1.00 0.00 O ATOM 29 CB GLU A 3 28.577 25.514 1.536 1.00 0.00 C ATOM 30 CG GLU A 3 28.154 25.309 0.061 1.00 0.00 C ATOM 31 CD GLU A 3 27.661 26.584 -0.603 1.00 0.00 C ATOM 32 OE1 GLU A 3 26.463 26.906 -0.459 1.00 0.00 O ATOM 33 OE2 GLU A 3 28.461 27.252 -1.291 1.00 0.00 O ATOM 0 H GLU A 3 27.036 23.994 2.878 1.00 0.00 H new ATOM 0 HA GLU A 3 29.624 23.607 1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 3 27.735 25.936 2.084 1.00 0.00 H new ATOM 0 HB3 GLU A 3 29.380 26.250 1.569 1.00 0.00 H new ATOM 0 HG2 GLU A 3 29.001 24.918 -0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 3 27.367 24.556 0.017 1.00 0.00 H new ATOM 40 N PHE A 4 31.325 24.581 3.137 1.00 0.00 N ATOM 41 CA PHE A 4 32.401 24.872 4.121 1.00 0.00 C ATOM 42 C PHE A 4 32.641 26.411 4.247 1.00 0.00 C ATOM 43 O PHE A 4 32.892 27.102 3.253 1.00 0.00 O ATOM 44 CB PHE A 4 33.712 24.149 3.693 1.00 0.00 C ATOM 45 CG PHE A 4 33.668 22.608 3.679 1.00 0.00 C ATOM 46 CD1 PHE A 4 33.981 21.873 4.828 1.00 0.00 C ATOM 47 CD2 PHE A 4 33.298 21.930 2.511 1.00 0.00 C ATOM 48 CE1 PHE A 4 33.923 20.480 4.807 1.00 0.00 C ATOM 49 CE2 PHE A 4 33.234 20.540 2.495 1.00 0.00 C ATOM 50 CZ PHE A 4 33.549 19.815 3.641 1.00 0.00 C ATOM 0 H PHE A 4 31.674 24.376 2.201 1.00 0.00 H new ATOM 0 HA PHE A 4 32.091 24.501 5.098 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.982 24.493 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 4 34.511 24.463 4.365 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.268 22.386 5.734 1.00 0.00 H new ATOM 0 HD2 PHE A 4 33.061 22.489 1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 4 34.168 19.916 5.695 1.00 0.00 H new ATOM 0 HE2 PHE A 4 32.940 20.023 1.593 1.00 0.00 H new ATOM 0 HZ PHE A 4 33.503 18.736 3.626 1.00 0.00 H new ATOM 60 N ARG A 5 32.582 26.937 5.480 1.00 0.00 N ATOM 61 CA ARG A 5 32.833 28.376 5.764 1.00 0.00 C ATOM 62 C ARG A 5 33.904 28.463 6.895 1.00 0.00 C ATOM 63 O ARG A 5 33.669 28.030 8.028 1.00 0.00 O ATOM 64 CB ARG A 5 31.475 29.044 6.128 1.00 0.00 C ATOM 65 CG ARG A 5 31.453 30.592 6.226 1.00 0.00 C ATOM 66 CD ARG A 5 31.320 31.337 4.879 1.00 0.00 C ATOM 67 NE ARG A 5 31.261 32.800 5.154 1.00 0.00 N ATOM 68 CZ ARG A 5 30.802 33.743 4.325 1.00 0.00 C ATOM 69 NH1 ARG A 5 30.329 33.499 3.127 1.00 0.00 N ATOM 70 NH2 ARG A 5 30.823 34.983 4.728 1.00 0.00 N ATOM 0 H ARG A 5 32.361 26.388 6.311 1.00 0.00 H new ATOM 0 HA ARG A 5 33.230 28.916 4.904 1.00 0.00 H new ATOM 0 HB2 ARG A 5 30.739 28.742 5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 5 31.145 28.640 7.085 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.624 30.887 6.869 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.369 30.922 6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.167 31.107 4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 5 30.421 31.013 4.354 1.00 0.00 H new ATOM 0 HE ARG A 5 31.604 33.112 6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 5 30.296 32.541 2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 5 29.994 34.267 2.545 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.183 35.212 5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 5 30.479 35.724 4.117 1.00 0.00 H new ATOM 84 N HIS A 6 35.082 29.021 6.577 1.00 0.00 N ATOM 85 CA HIS A 6 36.193 29.190 7.556 1.00 0.00 C ATOM 86 C HIS A 6 36.070 30.572 8.268 1.00 0.00 C ATOM 87 O HIS A 6 36.061 31.619 7.611 1.00 0.00 O ATOM 88 CB HIS A 6 37.553 29.056 6.813 1.00 0.00 C ATOM 89 CG HIS A 6 37.933 27.634 6.393 1.00 0.00 C ATOM 90 ND1 HIS A 6 37.658 27.096 5.142 1.00 0.00 N ATOM 91 CD2 HIS A 6 38.616 26.704 7.196 1.00 0.00 C ATOM 92 CE1 HIS A 6 38.212 25.853 5.314 1.00 0.00 C ATOM 93 NE2 HIS A 6 38.806 25.523 6.503 1.00 0.00 N ATOM 0 H HIS A 6 35.301 29.369 5.644 1.00 0.00 H new ATOM 0 HA HIS A 6 36.137 28.415 8.321 1.00 0.00 H new ATOM 0 HB2 HIS A 6 37.525 29.685 5.923 1.00 0.00 H new ATOM 0 HB3 HIS A 6 38.340 29.449 7.457 1.00 0.00 H new ATOM 0 HD2 HIS A 6 38.945 26.886 8.208 1.00 0.00 H new ATOM 0 HE1 HIS A 6 38.180 25.133 4.510 1.00 0.00 H new ATOM 0 HE2 HIS A 6 39.258 24.656 6.793 1.00 0.00 H new ATOM 101 N ASP A 7 35.978 30.572 9.609 1.00 0.00 N ATOM 102 CA ASP A 7 35.852 31.823 10.412 1.00 0.00 C ATOM 103 C ASP A 7 37.192 32.614 10.617 1.00 0.00 C ATOM 104 O ASP A 7 37.261 33.797 10.273 1.00 0.00 O ATOM 105 CB ASP A 7 35.045 31.522 11.705 1.00 0.00 C ATOM 106 CG ASP A 7 35.701 30.607 12.739 1.00 0.00 C ATOM 107 OD1 ASP A 7 36.436 31.118 13.609 1.00 0.00 O ATOM 108 OD2 ASP A 7 35.511 29.376 12.662 1.00 0.00 O ATOM 0 H ASP A 7 35.988 29.721 10.171 1.00 0.00 H new ATOM 0 HA ASP A 7 35.279 32.546 9.831 1.00 0.00 H new ATOM 0 HB2 ASP A 7 34.817 32.471 12.190 1.00 0.00 H new ATOM 0 HB3 ASP A 7 34.094 31.076 11.414 1.00 0.00 H new ATOM 113 N SER A 8 38.252 31.969 11.142 1.00 0.00 N ATOM 114 CA SER A 8 39.571 32.615 11.355 1.00 0.00 C ATOM 115 C SER A 8 40.465 32.551 10.078 1.00 0.00 C ATOM 116 O SER A 8 40.657 31.490 9.473 1.00 0.00 O ATOM 117 CB SER A 8 40.260 31.929 12.556 1.00 0.00 C ATOM 118 OG SER A 8 41.489 32.583 12.884 1.00 0.00 O ATOM 0 H SER A 8 38.223 30.991 11.430 1.00 0.00 H new ATOM 0 HA SER A 8 39.421 33.674 11.568 1.00 0.00 H new ATOM 0 HB2 SER A 8 39.594 31.944 13.419 1.00 0.00 H new ATOM 0 HB3 SER A 8 40.453 30.882 12.320 1.00 0.00 H new ATOM 0 HG SER A 8 41.906 32.132 13.648 1.00 0.00 H new ATOM 124 N GLY A 9 41.059 33.693 9.710 1.00 0.00 N ATOM 125 CA GLY A 9 41.964 33.769 8.537 1.00 0.00 C ATOM 126 C GLY A 9 42.656 35.134 8.439 1.00 0.00 C ATOM 127 O GLY A 9 43.729 35.330 9.015 1.00 0.00 O ATOM 0 H GLY A 9 40.935 34.579 10.200 1.00 0.00 H new ATOM 0 HA2 GLY A 9 42.717 32.984 8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.395 33.584 7.626 1.00 0.00 H new ATOM 131 N TYR A 10 42.030 36.078 7.723 1.00 0.00 N ATOM 132 CA TYR A 10 42.522 37.480 7.633 1.00 0.00 C ATOM 133 C TYR A 10 41.915 38.368 8.772 1.00 0.00 C ATOM 134 O TYR A 10 40.829 38.937 8.643 1.00 0.00 O ATOM 135 CB TYR A 10 42.348 38.009 6.176 1.00 0.00 C ATOM 136 CG TYR A 10 40.922 38.208 5.622 1.00 0.00 C ATOM 137 CD1 TYR A 10 40.217 37.133 5.068 1.00 0.00 C ATOM 138 CD2 TYR A 10 40.310 39.464 5.690 1.00 0.00 C ATOM 139 CE1 TYR A 10 38.914 37.310 4.605 1.00 0.00 C ATOM 140 CE2 TYR A 10 39.004 39.633 5.242 1.00 0.00 C ATOM 141 CZ TYR A 10 38.310 38.561 4.691 1.00 0.00 C ATOM 142 OH TYR A 10 37.029 38.742 4.245 1.00 0.00 O ATOM 0 H TYR A 10 41.177 35.905 7.191 1.00 0.00 H new ATOM 0 HA TYR A 10 43.594 37.526 7.823 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.865 38.966 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 42.867 37.319 5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.685 36.162 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.854 40.306 6.092 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.374 36.477 4.180 1.00 0.00 H new ATOM 0 HE2 TYR A 10 38.528 40.599 5.322 1.00 0.00 H new ATOM 0 HH TYR A 10 36.764 39.675 4.382 1.00 0.00 H new ATOM 152 N GLU A 11 42.636 38.464 9.899 1.00 0.00 N ATOM 153 CA GLU A 11 42.218 39.280 11.071 1.00 0.00 C ATOM 154 C GLU A 11 43.408 40.227 11.423 1.00 0.00 C ATOM 155 O GLU A 11 44.336 39.854 12.149 1.00 0.00 O ATOM 156 CB GLU A 11 41.790 38.309 12.209 1.00 0.00 C ATOM 157 CG GLU A 11 41.105 38.957 13.442 1.00 0.00 C ATOM 158 CD GLU A 11 39.656 39.387 13.255 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.782 38.503 13.127 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.384 40.605 13.279 1.00 0.00 O ATOM 0 H GLU A 11 43.525 37.983 10.033 1.00 0.00 H new ATOM 0 HA GLU A 11 41.354 39.916 10.881 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.110 37.568 11.789 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.674 37.772 12.551 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.149 38.249 14.270 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.686 39.830 13.738 1.00 0.00 H new ATOM 167 N VAL A 12 43.398 41.444 10.853 1.00 0.00 N ATOM 168 CA VAL A 12 44.445 42.478 11.105 1.00 0.00 C ATOM 169 C VAL A 12 43.728 43.863 11.188 1.00 0.00 C ATOM 170 O VAL A 12 43.171 44.353 10.200 1.00 0.00 O ATOM 171 CB VAL A 12 45.655 42.480 10.099 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.603 41.273 10.273 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.298 42.610 8.602 1.00 0.00 C ATOM 0 H VAL A 12 42.671 41.749 10.205 1.00 0.00 H new ATOM 0 HA VAL A 12 44.934 42.234 12.048 1.00 0.00 H new ATOM 0 HB VAL A 12 46.164 43.400 10.385 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.414 41.339 9.547 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.017 41.278 11.281 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.048 40.349 10.113 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.212 42.599 8.008 1.00 0.00 H new ATOM 0 HG22 VAL A 12 44.663 41.775 8.306 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.767 43.547 8.435 1.00 0.00 H new ATOM 183 N HIS A 13 43.737 44.500 12.371 1.00 0.00 N ATOM 184 CA HIS A 13 43.069 45.824 12.576 1.00 0.00 C ATOM 185 C HIS A 13 43.910 47.044 12.068 1.00 0.00 C ATOM 186 O HIS A 13 43.379 47.877 11.329 1.00 0.00 O ATOM 187 CB HIS A 13 42.634 45.973 14.062 1.00 0.00 C ATOM 188 CG HIS A 13 41.457 45.093 14.497 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.127 45.459 14.336 1.00 0.00 N ATOM 190 CD2 HIS A 13 41.554 43.828 15.107 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.528 44.344 14.871 1.00 0.00 C ATOM 192 NE2 HIS A 13 40.293 43.328 15.376 1.00 0.00 N ATOM 0 H HIS A 13 44.194 44.132 13.205 1.00 0.00 H new ATOM 0 HA HIS A 13 42.177 45.836 11.950 1.00 0.00 H new ATOM 0 HB2 HIS A 13 43.490 45.745 14.697 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.372 47.015 14.243 1.00 0.00 H new ATOM 0 HD2 HIS A 13 42.480 43.321 15.333 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.451 44.269 14.893 1.00 0.00 H new ATOM 0 HE2 HIS A 13 40.014 42.454 15.822 1.00 0.00 H new ATOM 200 N HIS A 14 45.196 47.159 12.458 1.00 0.00 N ATOM 201 CA HIS A 14 46.097 48.257 12.006 1.00 0.00 C ATOM 202 C HIS A 14 47.480 47.652 11.603 1.00 0.00 C ATOM 203 O HIS A 14 48.122 46.951 12.393 1.00 0.00 O ATOM 204 CB HIS A 14 46.262 49.328 13.124 1.00 0.00 C ATOM 205 CG HIS A 14 45.034 50.204 13.383 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.079 49.927 14.354 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.707 51.379 12.683 1.00 0.00 C ATOM 208 CE1 HIS A 14 43.232 50.983 14.133 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.524 51.908 13.165 1.00 0.00 N ATOM 0 H HIS A 14 45.645 46.499 13.093 1.00 0.00 H new ATOM 0 HA HIS A 14 45.658 48.752 11.140 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.528 48.822 14.052 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.100 49.975 12.863 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.295 51.806 11.884 1.00 0.00 H new ATOM 0 HE1 HIS A 14 42.333 51.086 14.723 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.015 52.745 12.882 1.00 0.00 H new ATOM 217 N GLN A 15 47.959 47.950 10.381 1.00 0.00 N ATOM 218 CA GLN A 15 49.313 47.524 9.922 1.00 0.00 C ATOM 219 C GLN A 15 50.428 48.476 10.459 1.00 0.00 C ATOM 220 O GLN A 15 50.362 49.694 10.257 1.00 0.00 O ATOM 221 CB GLN A 15 49.370 47.511 8.369 1.00 0.00 C ATOM 222 CG GLN A 15 48.564 46.395 7.657 1.00 0.00 C ATOM 223 CD GLN A 15 48.662 46.503 6.136 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.994 47.319 5.513 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.498 45.719 5.495 1.00 0.00 N ATOM 0 H GLN A 15 47.436 48.484 9.687 1.00 0.00 H new ATOM 0 HA GLN A 15 49.490 46.523 10.315 1.00 0.00 H new ATOM 0 HB2 GLN A 15 49.012 48.475 8.006 1.00 0.00 H new ATOM 0 HB3 GLN A 15 50.414 47.424 8.067 1.00 0.00 H new ATOM 0 HG2 GLN A 15 48.933 45.420 7.976 1.00 0.00 H new ATOM 0 HG3 GLN A 15 47.518 46.454 7.958 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.056 45.038 6.010 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.589 45.791 4.482 1.00 0.00 H new ATOM 234 N LYS A 16 51.505 47.922 11.055 1.00 0.00 N ATOM 235 CA LYS A 16 52.741 48.717 11.360 1.00 0.00 C ATOM 236 C LYS A 16 53.763 48.771 10.159 1.00 0.00 C ATOM 237 O LYS A 16 54.926 48.375 10.257 1.00 0.00 O ATOM 238 CB LYS A 16 53.281 48.306 12.762 1.00 0.00 C ATOM 239 CG LYS A 16 53.930 46.908 12.931 1.00 0.00 C ATOM 240 CD LYS A 16 54.386 46.653 14.389 1.00 0.00 C ATOM 241 CE LYS A 16 55.030 45.274 14.646 1.00 0.00 C ATOM 242 NZ LYS A 16 56.445 45.226 14.179 1.00 0.00 N ATOM 0 H LYS A 16 51.557 46.943 11.336 1.00 0.00 H new ATOM 0 HA LYS A 16 52.502 49.777 11.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 54.018 49.051 13.063 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.453 48.373 13.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.217 46.139 12.634 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.787 46.823 12.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 55.100 47.427 14.670 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.523 46.761 15.046 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.991 45.048 15.712 1.00 0.00 H new ATOM 0 HE3 LYS A 16 54.453 44.503 14.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 56.842 44.284 14.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 56.480 45.416 13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.002 45.945 14.684 1.00 0.00 H new ATOM 256 N LEU A 17 53.267 49.301 9.028 1.00 0.00 N ATOM 257 CA LEU A 17 53.966 49.443 7.718 1.00 0.00 C ATOM 258 C LEU A 17 52.949 50.125 6.739 1.00 0.00 C ATOM 259 O LEU A 17 51.737 49.872 6.799 1.00 0.00 O ATOM 260 CB LEU A 17 54.631 48.150 7.127 1.00 0.00 C ATOM 261 CG LEU A 17 53.803 46.851 6.893 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.906 46.896 5.640 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.743 45.637 6.740 1.00 0.00 C ATOM 0 H LEU A 17 52.315 49.665 8.990 1.00 0.00 H new ATOM 0 HA LEU A 17 54.851 50.060 7.875 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.067 48.427 6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.457 47.886 7.788 1.00 0.00 H new ATOM 0 HG LEU A 17 53.160 46.763 7.769 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.363 45.955 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 17 52.196 47.718 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.524 47.047 4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.151 44.737 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 17 55.405 45.795 5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.338 45.521 7.646 1.00 0.00 H new ATOM 275 N VAL A 18 53.415 50.985 5.811 1.00 0.00 N ATOM 276 CA VAL A 18 52.522 51.576 4.760 1.00 0.00 C ATOM 277 C VAL A 18 52.065 50.492 3.720 1.00 0.00 C ATOM 278 O VAL A 18 52.896 49.786 3.138 1.00 0.00 O ATOM 279 CB VAL A 18 53.107 52.861 4.071 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.148 54.093 5.003 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.486 52.705 3.389 1.00 0.00 C ATOM 0 H VAL A 18 54.387 51.290 5.756 1.00 0.00 H new ATOM 0 HA VAL A 18 51.634 51.926 5.286 1.00 0.00 H new ATOM 0 HB VAL A 18 52.382 53.022 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.563 54.944 4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.138 54.332 5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.772 53.873 5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 54.784 53.657 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.225 52.399 4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.422 51.949 2.607 1.00 0.00 H new ATOM 291 N PHE A 19 50.740 50.356 3.492 1.00 0.00 N ATOM 292 CA PHE A 19 50.182 49.374 2.518 1.00 0.00 C ATOM 293 C PHE A 19 50.568 49.742 1.048 1.00 0.00 C ATOM 294 O PHE A 19 50.174 50.794 0.534 1.00 0.00 O ATOM 295 CB PHE A 19 48.640 49.288 2.721 1.00 0.00 C ATOM 296 CG PHE A 19 47.892 48.231 1.872 1.00 0.00 C ATOM 297 CD1 PHE A 19 47.817 46.898 2.288 1.00 0.00 C ATOM 298 CD2 PHE A 19 47.262 48.604 0.678 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.117 45.957 1.536 1.00 0.00 C ATOM 300 CE2 PHE A 19 46.567 47.661 -0.079 1.00 0.00 C ATOM 301 CZ PHE A 19 46.492 46.340 0.354 1.00 0.00 C ATOM 0 H PHE A 19 50.030 50.913 3.968 1.00 0.00 H new ATOM 0 HA PHE A 19 50.615 48.391 2.702 1.00 0.00 H new ATOM 0 HB2 PHE A 19 48.445 49.081 3.773 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.212 50.266 2.504 1.00 0.00 H new ATOM 0 HD1 PHE A 19 48.307 46.595 3.202 1.00 0.00 H new ATOM 0 HD2 PHE A 19 47.315 49.629 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 19 47.060 44.932 1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 19 46.087 47.955 -1.001 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.948 45.612 -0.229 1.00 0.00 H new ATOM 311 N PHE A 20 51.328 48.857 0.384 1.00 0.00 N ATOM 312 CA PHE A 20 51.696 49.039 -1.040 1.00 0.00 C ATOM 313 C PHE A 20 50.650 48.305 -1.932 1.00 0.00 C ATOM 314 O PHE A 20 50.568 47.072 -1.937 1.00 0.00 O ATOM 315 CB PHE A 20 53.153 48.541 -1.249 1.00 0.00 C ATOM 316 CG PHE A 20 53.796 48.999 -2.572 1.00 0.00 C ATOM 317 CD1 PHE A 20 54.504 50.206 -2.629 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.684 48.217 -3.727 1.00 0.00 C ATOM 319 CE1 PHE A 20 55.092 50.621 -3.822 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.271 48.634 -4.919 1.00 0.00 C ATOM 321 CZ PHE A 20 54.975 49.835 -4.966 1.00 0.00 C ATOM 0 H PHE A 20 51.702 48.007 0.805 1.00 0.00 H new ATOM 0 HA PHE A 20 51.675 50.089 -1.332 1.00 0.00 H new ATOM 0 HB2 PHE A 20 53.767 48.892 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.161 47.452 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 20 54.595 50.818 -1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.139 47.285 -3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 20 55.638 51.552 -3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 20 54.180 48.026 -5.807 1.00 0.00 H new ATOM 0 HZ PHE A 20 55.431 50.157 -5.891 1.00 0.00 H new ATOM 331 N ALA A 21 49.865 49.076 -2.700 1.00 0.00 N ATOM 332 CA ALA A 21 48.988 48.511 -3.753 1.00 0.00 C ATOM 333 C ALA A 21 49.820 48.139 -5.021 1.00 0.00 C ATOM 334 O ALA A 21 50.456 49.012 -5.624 1.00 0.00 O ATOM 335 CB ALA A 21 47.900 49.567 -4.027 1.00 0.00 C ATOM 0 H ALA A 21 49.815 50.091 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 21 48.518 47.579 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 47.223 49.200 -4.799 1.00 0.00 H new ATOM 0 HB2 ALA A 21 47.338 49.757 -3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 21 48.368 50.492 -4.364 1.00 0.00 H new ATOM 341 N GLU A 22 49.848 46.843 -5.392 1.00 0.00 N ATOM 342 CA GLU A 22 50.680 46.341 -6.527 1.00 0.00 C ATOM 343 C GLU A 22 50.124 46.763 -7.928 1.00 0.00 C ATOM 344 O GLU A 22 49.363 46.042 -8.581 1.00 0.00 O ATOM 345 CB GLU A 22 50.858 44.799 -6.409 1.00 0.00 C ATOM 346 CG GLU A 22 51.926 44.310 -5.397 1.00 0.00 C ATOM 347 CD GLU A 22 53.370 44.442 -5.870 1.00 0.00 C ATOM 348 OE1 GLU A 22 53.769 43.721 -6.809 1.00 0.00 O ATOM 349 OE2 GLU A 22 54.114 45.253 -5.282 1.00 0.00 O ATOM 0 H GLU A 22 49.305 46.116 -4.926 1.00 0.00 H new ATOM 0 HA GLU A 22 51.659 46.814 -6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 22 49.898 44.363 -6.132 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.114 44.407 -7.393 1.00 0.00 H new ATOM 0 HG2 GLU A 22 51.810 44.871 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 22 51.730 43.264 -5.162 1.00 0.00 H new ATOM 356 N ASP A 23 50.565 47.953 -8.356 1.00 0.00 N ATOM 357 CA ASP A 23 50.209 48.576 -9.654 1.00 0.00 C ATOM 358 C ASP A 23 51.412 49.514 -9.989 1.00 0.00 C ATOM 359 O ASP A 23 51.490 50.664 -9.541 1.00 0.00 O ATOM 360 CB ASP A 23 48.863 49.356 -9.607 1.00 0.00 C ATOM 361 CG ASP A 23 47.601 48.499 -9.547 1.00 0.00 C ATOM 362 OD1 ASP A 23 47.394 47.680 -10.467 1.00 0.00 O ATOM 363 OD2 ASP A 23 46.809 48.653 -8.592 1.00 0.00 O ATOM 0 H ASP A 23 51.196 48.531 -7.800 1.00 0.00 H new ATOM 0 HA ASP A 23 50.047 47.819 -10.421 1.00 0.00 H new ATOM 0 HB2 ASP A 23 48.875 50.013 -8.737 1.00 0.00 H new ATOM 0 HB3 ASP A 23 48.804 49.995 -10.488 1.00 0.00 H new ATOM 368 N VAL A 24 52.393 48.993 -10.745 1.00 0.00 N ATOM 369 CA VAL A 24 53.622 49.749 -11.124 1.00 0.00 C ATOM 370 C VAL A 24 54.048 49.249 -12.542 1.00 0.00 C ATOM 371 O VAL A 24 54.662 48.187 -12.696 1.00 0.00 O ATOM 372 CB VAL A 24 54.716 49.741 -9.993 1.00 0.00 C ATOM 373 CG1 VAL A 24 55.330 48.370 -9.627 1.00 0.00 C ATOM 374 CG2 VAL A 24 55.862 50.741 -10.268 1.00 0.00 C ATOM 0 H VAL A 24 52.367 48.042 -11.114 1.00 0.00 H new ATOM 0 HA VAL A 24 53.437 50.820 -11.208 1.00 0.00 H new ATOM 0 HB VAL A 24 54.133 50.050 -9.125 1.00 0.00 H new ATOM 0 HG11 VAL A 24 56.069 48.502 -8.836 1.00 0.00 H new ATOM 0 HG12 VAL A 24 54.543 47.700 -9.281 1.00 0.00 H new ATOM 0 HG13 VAL A 24 55.811 47.941 -10.506 1.00 0.00 H new ATOM 0 HG21 VAL A 24 56.588 50.694 -9.457 1.00 0.00 H new ATOM 0 HG22 VAL A 24 56.351 50.485 -11.208 1.00 0.00 H new ATOM 0 HG23 VAL A 24 55.456 51.750 -10.334 1.00 0.00 H new ATOM 384 N GLY A 25 53.659 49.995 -13.593 1.00 0.00 N ATOM 385 CA GLY A 25 53.866 49.561 -15.001 1.00 0.00 C ATOM 386 C GLY A 25 52.718 48.706 -15.573 1.00 0.00 C ATOM 387 O GLY A 25 51.764 49.241 -16.142 1.00 0.00 O ATOM 0 H GLY A 25 53.200 50.901 -13.501 1.00 0.00 H new ATOM 0 HA2 GLY A 25 53.993 50.444 -15.627 1.00 0.00 H new ATOM 0 HA3 GLY A 25 54.793 48.991 -15.061 1.00 0.00 H new ATOM 391 N SER A 26 52.828 47.378 -15.427 1.00 0.00 N ATOM 392 CA SER A 26 51.774 46.422 -15.862 1.00 0.00 C ATOM 393 C SER A 26 50.690 46.173 -14.764 1.00 0.00 C ATOM 394 O SER A 26 51.002 45.900 -13.600 1.00 0.00 O ATOM 395 CB SER A 26 52.459 45.104 -16.303 1.00 0.00 C ATOM 396 OG SER A 26 53.140 44.449 -15.227 1.00 0.00 O ATOM 0 H SER A 26 53.642 46.928 -15.007 1.00 0.00 H new ATOM 0 HA SER A 26 51.233 46.857 -16.703 1.00 0.00 H new ATOM 0 HB2 SER A 26 51.709 44.430 -16.717 1.00 0.00 H new ATOM 0 HB3 SER A 26 53.170 45.318 -17.101 1.00 0.00 H new ATOM 0 HG SER A 26 53.553 43.623 -15.556 1.00 0.00 H new ATOM 402 N ASN A 27 49.403 46.222 -15.154 1.00 0.00 N ATOM 403 CA ASN A 27 48.271 45.901 -14.238 1.00 0.00 C ATOM 404 C ASN A 27 48.006 44.357 -14.257 1.00 0.00 C ATOM 405 O ASN A 27 47.284 43.846 -15.119 1.00 0.00 O ATOM 406 CB ASN A 27 47.072 46.784 -14.685 1.00 0.00 C ATOM 407 CG ASN A 27 45.866 46.807 -13.741 1.00 0.00 C ATOM 408 OD1 ASN A 27 45.742 47.651 -12.867 1.00 0.00 O ATOM 409 ND2 ASN A 27 44.905 45.933 -13.909 1.00 0.00 N ATOM 0 H ASN A 27 49.111 46.480 -16.097 1.00 0.00 H new ATOM 0 HA ASN A 27 48.478 46.132 -13.193 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.427 47.806 -14.813 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.736 46.438 -15.663 1.00 0.00 H new ATOM 0 HD21 ASN A 27 44.076 45.967 -13.316 1.00 0.00 H new ATOM 0 HD22 ASN A 27 44.986 45.219 -14.633 1.00 0.00 H new ATOM 416 N LYS A 28 48.620 43.624 -13.310 1.00 0.00 N ATOM 417 CA LYS A 28 48.471 42.140 -13.203 1.00 0.00 C ATOM 418 C LYS A 28 47.206 41.736 -12.374 1.00 0.00 C ATOM 419 O LYS A 28 46.310 41.088 -12.923 1.00 0.00 O ATOM 420 CB LYS A 28 49.802 41.497 -12.692 1.00 0.00 C ATOM 421 CG LYS A 28 50.982 41.512 -13.704 1.00 0.00 C ATOM 422 CD LYS A 28 52.351 41.048 -13.143 1.00 0.00 C ATOM 423 CE LYS A 28 52.548 39.523 -13.079 1.00 0.00 C ATOM 424 NZ LYS A 28 53.914 39.185 -12.585 1.00 0.00 N ATOM 0 H LYS A 28 49.230 44.028 -12.599 1.00 0.00 H new ATOM 0 HA LYS A 28 48.290 41.731 -14.197 1.00 0.00 H new ATOM 0 HB2 LYS A 28 50.114 42.020 -11.788 1.00 0.00 H new ATOM 0 HB3 LYS A 28 49.601 40.464 -12.409 1.00 0.00 H new ATOM 0 HG2 LYS A 28 50.721 40.875 -14.549 1.00 0.00 H new ATOM 0 HG3 LYS A 28 51.093 42.525 -14.091 1.00 0.00 H new ATOM 0 HD2 LYS A 28 53.142 41.475 -13.759 1.00 0.00 H new ATOM 0 HD3 LYS A 28 52.472 41.457 -12.140 1.00 0.00 H new ATOM 0 HE2 LYS A 28 51.799 39.083 -12.421 1.00 0.00 H new ATOM 0 HE3 LYS A 28 52.397 39.091 -14.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 54.226 38.290 -13.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 54.575 39.944 -12.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 53.894 39.085 -11.550 1.00 0.00 H new ATOM 438 N GLY A 29 47.120 42.094 -11.075 1.00 0.00 N ATOM 439 CA GLY A 29 45.935 41.777 -10.232 1.00 0.00 C ATOM 440 C GLY A 29 45.933 40.343 -9.667 1.00 0.00 C ATOM 441 O GLY A 29 46.460 40.096 -8.580 1.00 0.00 O ATOM 0 H GLY A 29 47.854 42.603 -10.582 1.00 0.00 H new ATOM 0 HA2 GLY A 29 45.892 42.483 -9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 29 45.031 41.925 -10.823 1.00 0.00 H new ATOM 445 N ALA A 30 45.350 39.406 -10.426 1.00 0.00 N ATOM 446 CA ALA A 30 45.367 37.964 -10.080 1.00 0.00 C ATOM 447 C ALA A 30 46.644 37.229 -10.601 1.00 0.00 C ATOM 448 O ALA A 30 47.040 37.375 -11.764 1.00 0.00 O ATOM 449 CB ALA A 30 44.088 37.358 -10.687 1.00 0.00 C ATOM 0 H ALA A 30 44.855 39.616 -11.293 1.00 0.00 H new ATOM 0 HA ALA A 30 45.395 37.842 -8.997 1.00 0.00 H new ATOM 0 HB1 ALA A 30 44.048 36.292 -10.462 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.214 37.852 -10.262 1.00 0.00 H new ATOM 0 HB3 ALA A 30 44.095 37.501 -11.768 1.00 0.00 H new ATOM 455 N ILE A 31 47.270 36.397 -9.747 1.00 0.00 N ATOM 456 CA ILE A 31 48.436 35.553 -10.151 1.00 0.00 C ATOM 457 C ILE A 31 47.949 34.215 -10.815 1.00 0.00 C ATOM 458 O ILE A 31 47.793 33.185 -10.153 1.00 0.00 O ATOM 459 CB ILE A 31 49.480 35.463 -8.974 1.00 0.00 C ATOM 460 CG1 ILE A 31 50.863 34.921 -9.447 1.00 0.00 C ATOM 461 CG2 ILE A 31 49.004 34.698 -7.710 1.00 0.00 C ATOM 462 CD1 ILE A 31 52.076 35.409 -8.631 1.00 0.00 C ATOM 0 H ILE A 31 46.996 36.284 -8.771 1.00 0.00 H new ATOM 0 HA ILE A 31 49.012 36.017 -10.952 1.00 0.00 H new ATOM 0 HB ILE A 31 49.589 36.501 -8.661 1.00 0.00 H new ATOM 0 HG12 ILE A 31 50.838 33.832 -9.414 1.00 0.00 H new ATOM 0 HG13 ILE A 31 51.009 35.205 -10.489 1.00 0.00 H new ATOM 0 HG21 ILE A 31 49.799 34.697 -6.964 1.00 0.00 H new ATOM 0 HG22 ILE A 31 48.122 35.188 -7.299 1.00 0.00 H new ATOM 0 HG23 ILE A 31 48.757 33.671 -7.978 1.00 0.00 H new ATOM 0 HD11 ILE A 31 52.988 34.975 -9.040 1.00 0.00 H new ATOM 0 HD12 ILE A 31 52.136 36.496 -8.683 1.00 0.00 H new ATOM 0 HD13 ILE A 31 51.963 35.101 -7.591 1.00 0.00 H new ATOM 474 N ILE A 32 47.689 34.245 -12.141 1.00 0.00 N ATOM 475 CA ILE A 32 47.263 33.039 -12.919 1.00 0.00 C ATOM 476 C ILE A 32 48.513 32.245 -13.423 1.00 0.00 C ATOM 477 O ILE A 32 49.416 32.805 -14.055 1.00 0.00 O ATOM 478 CB ILE A 32 46.249 33.342 -14.086 1.00 0.00 C ATOM 479 CG1 ILE A 32 46.724 34.367 -15.164 1.00 0.00 C ATOM 480 CG2 ILE A 32 44.843 33.720 -13.554 1.00 0.00 C ATOM 481 CD1 ILE A 32 46.168 34.131 -16.582 1.00 0.00 C ATOM 0 H ILE A 32 47.765 35.091 -12.705 1.00 0.00 H new ATOM 0 HA ILE A 32 46.701 32.413 -12.226 1.00 0.00 H new ATOM 0 HB ILE A 32 46.194 32.391 -14.615 1.00 0.00 H new ATOM 0 HG12 ILE A 32 46.439 35.368 -14.841 1.00 0.00 H new ATOM 0 HG13 ILE A 32 47.813 34.344 -15.209 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.178 33.920 -14.394 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.444 32.895 -12.963 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.917 34.611 -12.930 1.00 0.00 H new ATOM 0 HD11 ILE A 32 46.556 34.894 -17.257 1.00 0.00 H new ATOM 0 HD12 ILE A 32 46.475 33.146 -16.934 1.00 0.00 H new ATOM 0 HD13 ILE A 32 45.080 34.186 -16.560 1.00 0.00 H new ATOM 493 N GLY A 33 48.547 30.923 -13.174 1.00 0.00 N ATOM 494 CA GLY A 33 49.641 30.051 -13.677 1.00 0.00 C ATOM 495 C GLY A 33 49.404 29.506 -15.100 1.00 0.00 C ATOM 496 O GLY A 33 49.001 28.354 -15.267 1.00 0.00 O ATOM 0 H GLY A 33 47.837 30.431 -12.631 1.00 0.00 H new ATOM 0 HA2 GLY A 33 50.575 30.613 -13.665 1.00 0.00 H new ATOM 0 HA3 GLY A 33 49.766 29.211 -12.993 1.00 0.00 H new ATOM 500 N LEU A 34 49.673 30.341 -16.115 1.00 0.00 N ATOM 501 CA LEU A 34 49.528 29.956 -17.545 1.00 0.00 C ATOM 502 C LEU A 34 50.875 29.363 -18.076 1.00 0.00 C ATOM 503 O LEU A 34 51.896 30.057 -18.134 1.00 0.00 O ATOM 504 CB LEU A 34 49.059 31.218 -18.329 1.00 0.00 C ATOM 505 CG LEU A 34 48.598 31.003 -19.799 1.00 0.00 C ATOM 506 CD1 LEU A 34 47.196 30.373 -19.905 1.00 0.00 C ATOM 507 CD2 LEU A 34 48.592 32.343 -20.558 1.00 0.00 C ATOM 0 H LEU A 34 49.996 31.299 -15.979 1.00 0.00 H new ATOM 0 HA LEU A 34 48.782 29.173 -17.679 1.00 0.00 H new ATOM 0 HB2 LEU A 34 48.235 31.673 -17.778 1.00 0.00 H new ATOM 0 HB3 LEU A 34 49.877 31.939 -18.332 1.00 0.00 H new ATOM 0 HG LEU A 34 49.312 30.309 -20.243 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.931 30.249 -20.955 1.00 0.00 H new ATOM 0 HD12 LEU A 34 47.196 29.400 -19.413 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.467 31.024 -19.422 1.00 0.00 H new ATOM 0 HD21 LEU A 34 48.267 32.178 -21.585 1.00 0.00 H new ATOM 0 HD22 LEU A 34 47.908 33.036 -20.068 1.00 0.00 H new ATOM 0 HD23 LEU A 34 49.597 32.765 -20.558 1.00 0.00 H new ATOM 519 N MET A 35 50.866 28.076 -18.459 1.00 0.00 N ATOM 520 CA MET A 35 52.055 27.381 -19.028 1.00 0.00 C ATOM 521 C MET A 35 51.600 26.601 -20.298 1.00 0.00 C ATOM 522 O MET A 35 50.732 25.723 -20.227 1.00 0.00 O ATOM 523 CB MET A 35 52.701 26.419 -17.989 1.00 0.00 C ATOM 524 CG MET A 35 53.500 27.086 -16.849 1.00 0.00 C ATOM 525 SD MET A 35 54.923 28.006 -17.485 1.00 0.00 S ATOM 526 CE MET A 35 56.192 26.724 -17.541 1.00 0.00 C ATOM 0 H MET A 35 50.041 27.480 -18.387 1.00 0.00 H new ATOM 0 HA MET A 35 52.815 28.116 -19.292 1.00 0.00 H new ATOM 0 HB2 MET A 35 51.911 25.813 -17.545 1.00 0.00 H new ATOM 0 HB3 MET A 35 53.365 25.737 -18.520 1.00 0.00 H new ATOM 0 HG2 MET A 35 52.849 27.760 -16.293 1.00 0.00 H new ATOM 0 HG3 MET A 35 53.842 26.324 -16.149 1.00 0.00 H new ATOM 0 HE1 MET A 35 57.123 27.150 -17.914 1.00 0.00 H new ATOM 0 HE2 MET A 35 56.351 26.326 -16.539 1.00 0.00 H new ATOM 0 HE3 MET A 35 55.869 25.921 -18.204 1.00 0.00 H new ATOM 536 N VAL A 36 52.195 26.908 -21.466 1.00 0.00 N ATOM 537 CA VAL A 36 51.875 26.204 -22.745 1.00 0.00 C ATOM 538 C VAL A 36 52.780 24.932 -22.903 1.00 0.00 C ATOM 539 O VAL A 36 53.919 24.996 -23.375 1.00 0.00 O ATOM 540 CB VAL A 36 51.850 27.232 -23.929 1.00 0.00 C ATOM 541 CG1 VAL A 36 53.206 27.858 -24.332 1.00 0.00 C ATOM 542 CG2 VAL A 36 51.172 26.662 -25.195 1.00 0.00 C ATOM 0 H VAL A 36 52.902 27.637 -21.561 1.00 0.00 H new ATOM 0 HA VAL A 36 50.866 25.793 -22.745 1.00 0.00 H new ATOM 0 HB VAL A 36 51.257 28.042 -23.504 1.00 0.00 H new ATOM 0 HG11 VAL A 36 53.055 28.550 -25.160 1.00 0.00 H new ATOM 0 HG12 VAL A 36 53.626 28.396 -23.482 1.00 0.00 H new ATOM 0 HG13 VAL A 36 53.894 27.070 -24.638 1.00 0.00 H new ATOM 0 HG21 VAL A 36 51.182 27.415 -25.983 1.00 0.00 H new ATOM 0 HG22 VAL A 36 51.713 25.778 -25.531 1.00 0.00 H new ATOM 0 HG23 VAL A 36 50.142 26.391 -24.965 1.00 0.00 H new ATOM 552 N GLY A 37 52.267 23.774 -22.457 1.00 0.00 N ATOM 553 CA GLY A 37 53.050 22.513 -22.436 1.00 0.00 C ATOM 554 C GLY A 37 52.234 21.331 -21.889 1.00 0.00 C ATOM 555 O GLY A 37 52.295 21.023 -20.698 1.00 0.00 O ATOM 0 H GLY A 37 51.315 23.678 -22.105 1.00 0.00 H new ATOM 0 HA2 GLY A 37 53.389 22.281 -23.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 53.941 22.651 -21.824 1.00 0.00 H new ATOM 559 N GLY A 38 51.471 20.682 -22.774 1.00 0.00 N ATOM 560 CA GLY A 38 50.571 19.570 -22.384 1.00 0.00 C ATOM 561 C GLY A 38 49.695 19.121 -23.561 1.00 0.00 C ATOM 562 O GLY A 38 48.566 19.595 -23.708 1.00 0.00 O ATOM 0 H GLY A 38 51.452 20.902 -23.770 1.00 0.00 H new ATOM 0 HA2 GLY A 38 51.164 18.728 -22.027 1.00 0.00 H new ATOM 0 HA3 GLY A 38 49.937 19.886 -21.556 1.00 0.00 H new ATOM 566 N VAL A 39 50.221 18.215 -24.400 1.00 0.00 N ATOM 567 CA VAL A 39 49.475 17.664 -25.572 1.00 0.00 C ATOM 568 C VAL A 39 48.711 16.362 -25.147 1.00 0.00 C ATOM 569 O VAL A 39 49.253 15.253 -25.180 1.00 0.00 O ATOM 570 CB VAL A 39 50.430 17.581 -26.817 1.00 0.00 C ATOM 571 CG1 VAL A 39 51.576 16.544 -26.747 1.00 0.00 C ATOM 572 CG2 VAL A 39 49.662 17.377 -28.141 1.00 0.00 C ATOM 0 H VAL A 39 51.164 17.839 -24.298 1.00 0.00 H new ATOM 0 HA VAL A 39 48.678 18.326 -25.910 1.00 0.00 H new ATOM 0 HB VAL A 39 50.906 18.561 -26.791 1.00 0.00 H new ATOM 0 HG11 VAL A 39 52.161 16.586 -27.665 1.00 0.00 H new ATOM 0 HG12 VAL A 39 52.219 16.769 -25.896 1.00 0.00 H new ATOM 0 HG13 VAL A 39 51.156 15.545 -26.630 1.00 0.00 H new ATOM 0 HG21 VAL A 39 50.370 17.327 -28.968 1.00 0.00 H new ATOM 0 HG22 VAL A 39 49.094 16.448 -28.093 1.00 0.00 H new ATOM 0 HG23 VAL A 39 48.979 18.212 -28.298 1.00 0.00 H new ATOM 582 N VAL A 40 47.461 16.531 -24.686 1.00 0.00 N ATOM 583 CA VAL A 40 46.577 15.415 -24.252 1.00 0.00 C ATOM 584 C VAL A 40 45.184 15.788 -24.831 1.00 0.00 C ATOM 585 O VAL A 40 44.503 16.694 -24.290 1.00 0.00 O ATOM 586 CB VAL A 40 46.590 15.191 -22.693 1.00 0.00 C ATOM 587 CG1 VAL A 40 45.621 14.080 -22.222 1.00 0.00 C ATOM 588 CG2 VAL A 40 47.980 14.841 -22.106 1.00 0.00 C ATOM 589 OXT VAL A 40 44.774 15.175 -25.843 1.00 0.00 O ATOM 0 H VAL A 40 47.024 17.449 -24.600 1.00 0.00 H new ATOM 0 HA VAL A 40 46.913 14.447 -24.624 1.00 0.00 H new ATOM 0 HB VAL A 40 46.271 16.164 -22.321 1.00 0.00 H new ATOM 0 HG11 VAL A 40 45.682 13.980 -21.138 1.00 0.00 H new ATOM 0 HG12 VAL A 40 44.602 14.342 -22.506 1.00 0.00 H new ATOM 0 HG13 VAL A 40 45.896 13.135 -22.690 1.00 0.00 H new ATOM 0 HG21 VAL A 40 47.896 14.704 -21.028 1.00 0.00 H new ATOM 0 HG22 VAL A 40 48.346 13.921 -22.561 1.00 0.00 H new ATOM 0 HG23 VAL A 40 48.678 15.652 -22.315 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 45.698 42.166 0.964 1.00 0.00 C HETATM 601 CG9 23Y A 101 45.771 42.200 -0.434 1.00 0.00 C HETATM 602 CG8 23Y A 101 44.619 42.341 -1.197 1.00 0.00 C HETATM 603 OG2 23Y A 101 46.754 42.017 1.820 1.00 0.00 O HETATM 604 CG3 23Y A 101 46.237 42.230 3.161 1.00 0.00 C HETATM 605 CG5 23Y A 101 44.432 42.262 1.611 1.00 0.00 C HETATM 606 CG6 23Y A 101 43.223 42.384 0.832 1.00 0.00 C HETATM 607 CG7 23Y A 101 43.365 42.439 -0.568 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.676 42.099 3.114 1.00 0.00 C HETATM 609 CB1 23Y A 101 47.302 40.013 3.916 1.00 0.00 C HETATM 610 CB2 23Y A 101 47.936 39.228 4.878 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.203 39.755 6.139 1.00 0.00 C HETATM 612 OB3 23Y A 101 48.819 38.992 7.094 1.00 0.00 O HETATM 613 CB4 23Y A 101 47.849 41.066 6.436 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.214 41.852 5.478 1.00 0.00 C HETATM 615 CB6 23Y A 101 46.933 41.333 4.209 1.00 0.00 C HETATM 616 CC1 23Y A 101 43.831 44.427 3.876 1.00 0.00 C HETATM 617 CC2 23Y A 101 43.162 45.240 4.786 1.00 0.00 C HETATM 618 OC2 23Y A 101 43.036 46.579 4.534 1.00 0.00 O HETATM 619 CC3 23Y A 101 42.617 44.689 5.942 1.00 0.00 C HETATM 620 CC4 23Y A 101 42.732 43.324 6.186 1.00 0.00 C HETATM 621 OC4 23Y A 101 42.194 42.795 7.328 1.00 0.00 O HETATM 622 CC5 23Y A 101 43.402 42.508 5.279 1.00 0.00 C HETATM 623 CC6 23Y A 101 43.951 43.049 4.109 1.00 0.00 C HETATM 624 CD1 23Y A 101 41.846 42.427 1.520 1.00 0.00 C HETATM 625 CD2 23Y A 101 40.627 42.582 0.964 1.00 0.00 C HETATM 626 CE1 23Y A 101 37.833 42.693 3.626 1.00 0.00 C HETATM 627 CE2 23Y A 101 36.708 42.809 2.815 1.00 0.00 C HETATM 628 OE2 23Y A 101 35.467 42.877 3.387 1.00 0.00 O HETATM 629 CE3 23Y A 101 36.849 42.855 1.433 1.00 0.00 C HETATM 630 CE4 23Y A 101 38.115 42.780 0.857 1.00 0.00 C HETATM 631 CE5 23Y A 101 39.260 42.652 1.659 1.00 0.00 C HETATM 632 CE6 23Y A 101 39.101 42.609 3.054 1.00 0.00 C HETATM 633 CF5 23Y A 101 42.066 41.058 -4.654 1.00 0.00 C HETATM 634 OF 23Y A 101 42.951 41.322 -3.529 1.00 0.00 O HETATM 635 CF1 23Y A 101 43.854 42.471 -3.615 1.00 0.00 C HETATM 636 OF1 23Y A 101 44.854 42.346 -2.573 1.00 0.00 O HETATM 637 CF2 23Y A 101 44.602 42.537 -4.989 1.00 0.00 C HETATM 638 OF2 23Y A 101 44.245 43.717 -5.708 1.00 0.00 O HETATM 639 CF3 23Y A 101 44.362 41.288 -5.874 1.00 0.00 C HETATM 640 OF3 23Y A 101 45.081 40.214 -5.277 1.00 0.00 O HETATM 641 CF4 23Y A 101 42.878 40.844 -5.975 1.00 0.00 C HETATM 642 OF4 23Y A 101 42.237 41.514 -7.060 1.00 0.00 O HETATM 643 CF6 23Y A 101 41.211 39.841 -4.256 1.00 0.00 C HETATM 644 OF6 23Y A 101 40.229 39.534 -5.245 1.00 0.00 O HETATM 0 HOF4 23Y A 101 42.754 41.375 -7.881 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 44.717 40.032 -4.386 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 44.725 43.738 -6.562 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 34.787 42.957 2.685 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 42.357 41.829 7.350 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 42.542 47.004 5.265 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 48.929 39.519 7.913 1.00 0.00 H new HETATM 0 HF62 23Y A 101 41.858 38.976 -4.106 1.00 0.00 H new HETATM 0 HF61 23Y A 101 40.718 40.039 -3.304 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 46.739 42.115 -0.927 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 42.474 42.561 -1.184 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 44.245 41.166 3.477 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 46.473 43.238 3.502 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 39.708 38.755 -4.958 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 41.416 41.906 -4.867 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 42.892 39.769 -6.154 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 44.685 41.544 -6.883 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 45.665 42.563 -4.751 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 43.254 43.374 -3.506 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 39.977 42.509 3.695 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 38.218 42.821 -0.227 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 35.967 42.950 0.799 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 37.722 42.668 4.710 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 40.610 42.669 -0.122 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 41.858 42.317 2.604 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.500 41.441 5.480 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 42.099 45.328 6.657 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 44.265 44.864 2.976 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 46.934 42.878 5.718 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 48.069 41.479 7.420 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 48.222 38.203 4.643 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 47.092 39.598 2.930 1.00 0.00 H new HETATM 677 CG1 23Y A 102 59.646 32.335 -9.496 1.00 0.00 C HETATM 678 CG9 23Y A 102 60.393 31.687 -10.501 1.00 0.00 C HETATM 679 CG8 23Y A 102 59.988 31.771 -11.837 1.00 0.00 C HETATM 680 OG2 23Y A 102 59.917 32.343 -8.153 1.00 0.00 O HETATM 681 CG3 23Y A 102 59.008 33.305 -7.540 1.00 0.00 C HETATM 682 CG5 23Y A 102 58.470 33.062 -9.846 1.00 0.00 C HETATM 683 CG6 23Y A 102 58.027 33.114 -11.216 1.00 0.00 C HETATM 684 CG7 23Y A 102 58.826 32.468 -12.172 1.00 0.00 C HETATM 685 CG4 23Y A 102 57.852 33.603 -8.554 1.00 0.00 C HETATM 686 CB1 23Y A 102 58.315 33.830 -5.139 1.00 0.00 C HETATM 687 CB2 23Y A 102 57.877 33.450 -3.871 1.00 0.00 C HETATM 688 CB3 23Y A 102 57.643 32.107 -3.590 1.00 0.00 C HETATM 689 OB3 23Y A 102 57.216 31.727 -2.346 1.00 0.00 O HETATM 690 CB4 23Y A 102 57.842 31.143 -4.573 1.00 0.00 C HETATM 691 CB5 23Y A 102 58.278 31.520 -5.842 1.00 0.00 C HETATM 692 CB6 23Y A 102 58.523 32.868 -6.136 1.00 0.00 C HETATM 693 CC1 23Y A 102 56.132 35.362 -7.890 1.00 0.00 C HETATM 694 CC2 23Y A 102 55.654 36.669 -7.835 1.00 0.00 C HETATM 695 OC2 23Y A 102 54.468 36.950 -7.214 1.00 0.00 O HETATM 696 CC3 23Y A 102 56.388 37.702 -8.406 1.00 0.00 C HETATM 697 CC4 23Y A 102 57.602 37.437 -9.028 1.00 0.00 C HETATM 698 OC4 23Y A 102 58.307 38.462 -9.598 1.00 0.00 O HETATM 699 CC5 23Y A 102 58.091 36.134 -9.074 1.00 0.00 C HETATM 700 CC6 23Y A 102 57.355 35.078 -8.513 1.00 0.00 C HETATM 701 CD1 23Y A 102 56.719 33.830 -11.599 1.00 0.00 C HETATM 702 CD2 23Y A 102 56.178 33.998 -12.823 1.00 0.00 C HETATM 703 CE1 23Y A 102 52.875 35.982 -12.663 1.00 0.00 C HETATM 704 CE2 23Y A 102 52.527 36.014 -14.011 1.00 0.00 C HETATM 705 OE2 23Y A 102 51.407 36.688 -14.418 1.00 0.00 O HETATM 706 CE3 23Y A 102 53.341 35.398 -14.954 1.00 0.00 C HETATM 707 CE4 23Y A 102 54.507 34.751 -14.555 1.00 0.00 C HETATM 708 CE5 23Y A 102 54.879 34.719 -13.202 1.00 0.00 C HETATM 709 CE6 23Y A 102 54.047 35.348 -12.261 1.00 0.00 C HETATM 710 CF5 23Y A 102 64.319 30.650 -12.347 1.00 0.00 C HETATM 711 OF 23Y A 102 62.995 31.266 -12.381 1.00 0.00 O HETATM 712 CF1 23Y A 102 61.894 30.438 -12.865 1.00 0.00 C HETATM 713 OF1 23Y A 102 60.666 31.213 -12.922 1.00 0.00 O HETATM 714 CF2 23Y A 102 62.203 29.941 -14.303 1.00 0.00 C HETATM 715 OF2 23Y A 102 61.214 29.000 -14.721 1.00 0.00 O HETATM 716 CF3 23Y A 102 63.610 29.303 -14.409 1.00 0.00 C HETATM 717 OF3 23Y A 102 63.912 29.091 -15.786 1.00 0.00 O HETATM 718 CF4 23Y A 102 64.717 30.184 -13.781 1.00 0.00 C HETATM 719 OF4 23Y A 102 65.920 29.417 -13.733 1.00 0.00 O HETATM 720 CF6 23Y A 102 65.277 31.686 -11.730 1.00 0.00 C HETATM 721 OF6 23Y A 102 66.572 31.130 -11.500 1.00 0.00 O HETATM 0 HOF4 23Y A 102 66.465 29.710 -12.973 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 64.623 28.422 -15.866 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 61.417 28.694 -15.630 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 51.314 36.610 -15.390 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 59.134 38.112 -9.990 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 54.290 37.912 -7.269 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 57.101 30.754 -2.323 1.00 0.00 H new HETATM 0 HF62 23Y A 102 65.362 32.546 -12.395 1.00 0.00 H new HETATM 0 HF61 23Y A 102 64.864 32.050 -10.789 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 61.286 31.121 -10.237 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 58.527 32.512 -13.219 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 56.890 33.131 -8.355 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 59.538 34.236 -7.341 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 67.157 31.813 -11.110 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 64.352 29.750 -11.733 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 64.858 31.079 -14.387 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 63.589 28.365 -13.855 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 62.183 30.812 -14.958 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 61.778 29.597 -12.182 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 54.322 35.339 -11.206 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 55.137 34.265 -15.300 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 53.066 35.422 -16.008 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 52.229 36.454 -11.922 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 56.738 33.564 -13.652 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 56.155 34.258 -10.770 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 59.051 35.933 -9.549 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 56.010 38.724 -8.366 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 55.551 34.554 -7.445 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 58.429 30.762 -6.610 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 57.657 30.092 -4.351 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 57.718 34.204 -3.100 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 58.497 34.883 -5.356 1.00 0.00 H new